methyl 3-(2-cyano-1-phosphanylethyl)benzoate

C11H12NO2P — CID 126663615

IUPACmethyl 3-(2-cyano-1-phosphanylethyl)benzoate
SMILESCOC(=O)c1cccc(C(P)CC#N)c1
InChIInChI=1S/C11H12NO2P/c1-14-11(13)9-4-2-3-8(7-9)10(15)5-6-12/h2-4,7,10H,5,15H2,1H3
InChIKeyKLUFWKRZVCFFBU-UHFFFAOYSA-N
MW221.20 g/mol
LogP2.30
Rot. Bonds3

About methyl 3-(2-cyano-1-phosphanylethyl)benzoate

methyl 3-(2-cyano-1-phosphanylethyl)benzoate (PubChem CID 126663615) has the molecular formula C11H12NO2P and a molecular weight of 221.20 g/mol. Its IUPAC name is methyl 3-(2-cyano-1-phosphanylethyl)benzoate.

Molecular Properties

Compound Namemethyl 3-(2-cyano-1-phosphanylethyl)benzoate
PubChem CID126663615
Molecular FormulaC11H12NO2P
Molecular Weight221.20 g/mol
Exact Mass221.06
IUPAC Namemethyl 3-(2-cyano-1-phosphanylethyl)benzoate
SMILESCOC(=O)c1cccc(C(P)CC#N)c1
InChIInChI=1S/C11H12NO2P/c1-14-11(13)9-4-2-3-8(7-9)10(15)5-6-12/h2-4,7,10H,5,15H2,1H3
InChIKeyKLUFWKRZVCFFBU-UHFFFAOYSA-N
XLogP2.30
TPSA50.09 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.20
LogP ≤ 52.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phosphor', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 3-(2-cyano-1-phosphanylethyl)benzoate?
The IUPAC name of methyl 3-(2-cyano-1-phosphanylethyl)benzoate (CID 126663615) is methyl 3-(2-cyano-1-phosphanylethyl)benzoate.
What is the SMILES notation for methyl 3-(2-cyano-1-phosphanylethyl)benzoate?
The canonical SMILES for methyl 3-(2-cyano-1-phosphanylethyl)benzoate is COC(=O)c1cccc(C(P)CC#N)c1.
What is the InChIKey of methyl 3-(2-cyano-1-phosphanylethyl)benzoate?
The InChIKey is KLUFWKRZVCFFBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12NO2P/c1-14-11(13)9-4-2-3-8(7-9)10(15)5-6-12/h2-4,7,10H,5,15H2,1H3.
What are the key properties of methyl 3-(2-cyano-1-phosphanylethyl)benzoate?
methyl 3-(2-cyano-1-phosphanylethyl)benzoate has a molecular weight of 221.20 g/mol, XLogP of 2.30, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(2-cyano-1-phosphanylethyl)benzoate is sourced from PubChem (CID 126663615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).